N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide

• ChemBase编号: 505409
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N(C(=O)COc1c(nc(cc1)C)CC)(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C21H26N2O4/c1-5-17-18(8-6-14(2)22-17)27-13-21(24)23(4)15(3)16-7-9-19-20(12-16)26-11-10-25-19/h6-9,12,15H,5,10-11,13H2,1-4H3
• InChIKey: RQHROFVFRLZTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.542822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.718802
• LogD (pH = 7.4): 2.3163736
• Log P: 2.333752
• 摩尔折射率: 101.8632 cm^3
• 极化性: 39.799103 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.33
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6